CID 51049972

Dasolampanel

Structural Information

Molecular Formula
C17H20ClN5O3
SMILES
C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1OC3=C(C(=CC=C3)Cl)C4=NNN=N4)C(=O)O
InChI
InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
InChIKey
LAKQPSQCICNZII-NOHGZBONSA-N
Compound name
(3S,4aS,6S,8aR)-6-[3-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

377.12546 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13274 186.9
[M+Na]+ 400.11468 198.2
[M+NH4]+ 395.15928 191.7
[M+K]+ 416.08862 194.8
[M-H]- 376.11818 187.7
[M+Na-2H]- 398.10013 190.3
[M]+ 377.12491 188.5
[M]- 377.12601 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe